Chemoinformaics analysis of (6R)-6-Isopropyl-4,4a-dimethyl-5,6-dihydro-2(4aH)-naphthalenone


Molecular Weight 216.324 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -4.55 nHRing 0
Solubility: LogP 3.532 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.653
Synth 4.241
Natural Product Likeliness 2.702
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.971
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.663
MDCK 0.0000286
BBB 0.106
PPB 0.971776
VDSS 2.618
FU 0.0264713
CYP1A2-inh 0.093
CYP1A2-sub 0.709
CYP2c19-inh 0.346
CYP2c19-sub 0.909
CYP2c9-inh 0.499
CYP2c9-sub 0.19
CYP2d6-inh 0.123
CYP2d6-sub 0.096
CYP3a4-inh 0.606
CYP3a4-sub 0.88
CL 10.167
T12 0.711
hERG 0.018
Ames 0.013
ROA 0.541
SkinSen 0.935
Carcinogencity 0.873
EI 0.156
Respiratory 0.978
NR-Aromatase 0.583
Antiviral Yes
Prediction 0.789433